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OFF-EP 0005b #34

Merged
merged 21 commits into from
Apr 20, 2022
Merged

OFF-EP 0005b #34

merged 21 commits into from
Apr 20, 2022

Commits on Feb 18, 2022

  1. Add skeleton of OFF-EP 0005

    @mattwthompson
    mattwthompson committed Feb 18, 2022
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  2. Add motivation and scope, draft changes to spec

    @mattwthompson
    mattwthompson committed Feb 18, 2022
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Commits on Feb 21, 2022

  1. Add usage, description, backwards compatibility sections 

    Also remove the modification of `Coulomb` -> `no-cutoff`
    @mattwthompson
    mattwthompson committed Feb 21, 2022
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Commits on Feb 23, 2022

  1. Fix typos

    @mattwthompson
    mattwthompson committed Feb 23, 2022
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  2. Fix typos, wordings

    @mattwthompson
    mattwthompson committed Feb 23, 2022
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Commits on Feb 25, 2022

  1. Fix typo in virtual sites table

    @mattwthompson
    mattwthompson committed Feb 25, 2022
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Commits on Mar 10, 2022

  1. Update docs/enhancement-proposals/off-ep-0005.md 

    Co-authored-by: Jeff Wagner <[email protected]>
    @mattwthompson @j-wags
    mattwthompson and j-wags authored Mar 10, 2022
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Commits on Mar 16, 2022

  1. Merge remote-tracking branch 'upstream/off-ep-0005' into off-ep-0005

    @mattwthompson
    mattwthompson committed Mar 16, 2022
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  2. Grammatical fixes

    @mattwthompson
    mattwthompson committed Mar 16, 2022
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  3. Merge remote-tracking branch 'upstream/main' into off-ep-0005

    @mattwthompson
    mattwthompson committed Mar 16, 2022
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  4. Propose alternative fix for #29

    @jchodera
    jchodera committed Mar 16, 2022
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Commits on Mar 19, 2022

  1. Update docs/enhancement-proposals/off-ep-0005.md 

    Fix typo.

Co-authored-by: Jeff Wagner <[email protected]>
    @jchodera @j-wags
    jchodera and j-wags authored Mar 19, 2022
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Commits on Mar 23, 2022

  1. Add distinction between cutoff_periodic and cutoff_nonperiodic, exten… 

    …d migration guide, propagate proposed changes into actual spec.
    @j-wags
    j-wags committed Mar 23, 2022
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  2. split switch_width into periodic and nonperiodic

    @j-wags
    j-wags committed Mar 23, 2022
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Commits on Mar 30, 2022

  1. undo separating periodic and nonperiodic cutoffs/switch_widths, set d… 

    …efaults to none. fix inconsistencies per SB's review.
    @j-wags
    j-wags committed Mar 30, 2022
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  2. add EP to repo structure

    @j-wags
    j-wags committed Mar 30, 2022
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  3. add warning about unused solvent_dielectric

    @j-wags
    j-wags committed Mar 30, 2022
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  4. Reword cautionary statement about unused cutoff/switch_width/solvent_… 

    …dielectric
    @j-wags
    j-wags committed Mar 30, 2022
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  5. Apply suggestions from code review 

    Co-authored-by: SimonBoothroyd <[email protected]>
    @j-wags @SimonBoothroyd
    j-wags and SimonBoothroyd authored Mar 30, 2022
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Commits on Apr 20, 2022

  1. Remove coulomb option for periodic electrostatics. Update upconversio… 

    …n table to treat 0.3 Coulomb as identical to PME
    @j-wags
    j-wags committed Apr 20, 2022
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  2. Merge branch 'main' into off-ep-0005b

    @j-wags
    j-wags authored Apr 20, 2022
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